Molecule

ID:36095

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c1-16-8-3-4-9(17-2)10-6(8)5-7(13-10)11(15)14-12/h3-5,13H,12H2,1-2H3,(H,14,15)
InChIKey
WPFNJKJJDPYHED-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1[nH]c2c(c1)c(OC)ccc2OC
Isomeric Smiles
[nH]1c(cc2c1c(ccc2OC)OC)C(=O)NN
Calculated Properties
JChem
Acid pKa
11.488924
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.22967811
LogD (pH = 7.4)
0.23078543
Log P
0.230831
Molar Refractivity
63.5109
Polarizability
24.842226
Polar Surface Area
89.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation